REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1eqw_1_D DATA FIRST_RESID 2 DATA SEQUENCE NTLTVKMSGT GENIGEITVS ETPYGLLFTP HLNGLTPGIH GFHVHTNPSc DATA SEQUENCE MVPALMAGGH LDPEKTKHLG PYNDKGHLGD LPGLVVNADG TATYPLLAPR DATA SEQUENCE LXXKSLSELK GHSLMIHKGG DNYSXXXXDK PAPLGGGGAR FAcGVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.492 175.510 -0.029 0.000 1.280 2 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 2 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 3 T N 0.517 115.053 114.554 -0.030 0.000 3.012 3 T HA 0.456 4.806 4.350 0.001 0.000 0.330 3 T C -1.366 173.314 174.700 -0.033 0.000 1.321 3 T CA -0.519 61.557 62.100 -0.040 0.000 1.067 3 T CB 0.637 69.483 68.868 -0.037 0.000 1.235 3 T HN 0.132 nan 8.240 nan 0.000 0.479 4 L N 2.720 123.917 121.223 -0.043 0.000 2.399 4 L HA 0.682 5.022 4.340 0.001 0.000 0.265 4 L C 0.218 177.082 176.870 -0.009 0.000 1.089 4 L CA -0.819 54.007 54.840 -0.023 0.000 0.802 4 L CB 1.657 43.703 42.059 -0.023 0.000 1.180 4 L HN 0.624 nan 8.230 nan 0.000 0.454 5 T N 1.155 115.715 114.554 0.011 0.000 3.038 5 T HA 0.320 4.670 4.350 0.001 0.000 0.344 5 T C -0.446 174.281 174.700 0.044 0.000 1.054 5 T CA -0.352 61.763 62.100 0.026 0.000 1.092 5 T CB 1.148 70.025 68.868 0.016 0.000 1.031 5 T HN 0.182 nan 8.240 nan 0.000 0.482 6 V N 2.887 122.844 119.914 0.071 0.000 2.406 6 V HA 0.645 4.766 4.120 0.001 0.000 0.272 6 V C 0.717 176.859 176.094 0.079 0.000 1.043 6 V CA -0.927 61.425 62.300 0.086 0.000 0.915 6 V CB 0.489 32.394 31.823 0.137 0.000 0.988 6 V HN 0.884 nan 8.190 nan 0.000 0.466 7 K N 6.051 126.486 120.400 0.058 0.000 2.258 7 K HA 0.696 5.016 4.320 0.001 0.000 0.284 7 K C -0.445 176.179 176.600 0.041 0.000 1.051 7 K CA -0.567 55.748 56.287 0.046 0.000 0.923 7 K CB 0.811 33.330 32.500 0.031 0.000 1.046 7 K HN 0.611 nan 8.250 nan 0.000 0.474 8 M N 2.290 121.912 119.600 0.037 0.000 2.336 8 M HA 0.220 4.700 4.480 0.001 0.000 0.342 8 M C 1.371 177.667 176.300 -0.006 0.000 1.128 8 M CA -0.281 55.033 55.300 0.024 0.000 1.016 8 M CB 0.921 33.542 32.600 0.034 0.000 1.665 8 M HN 1.214 nan 8.290 nan 0.000 0.445 9 S N 0.927 116.611 115.700 -0.026 0.000 2.711 9 S HA -0.277 4.194 4.470 0.001 0.000 0.344 9 S C 0.845 175.429 174.600 -0.026 0.000 1.280 9 S CA 1.894 60.081 58.200 -0.023 0.000 1.057 9 S CB -1.622 61.565 63.200 -0.022 0.000 1.096 9 S HN 1.650 nan 8.310 nan 0.000 0.739 10 G N -0.769 108.010 108.800 -0.035 0.000 2.013 10 G HA2 0.261 4.222 3.960 0.001 0.000 0.076 10 G HA3 0.261 4.222 3.960 0.001 0.000 0.076 10 G C -0.464 174.405 174.900 -0.052 0.000 1.053 10 G CA -0.090 44.988 45.100 -0.037 0.000 1.230 10 G HN 1.070 nan 8.290 nan 0.000 0.431 11 T N 0.988 115.512 114.554 -0.050 0.000 2.829 11 T HA 0.688 5.038 4.350 0.001 0.000 0.280 11 T C 0.683 175.345 174.700 -0.065 0.000 0.999 11 T CA 0.540 62.602 62.100 -0.063 0.000 0.983 11 T CB 1.436 70.274 68.868 -0.049 0.000 0.968 11 T HN 1.223 nan 8.240 nan 0.000 0.446 12 G N 1.247 109.994 108.800 -0.088 0.000 3.310 12 G HA2 0.499 4.460 3.960 0.001 0.000 0.176 12 G HA3 0.499 4.460 3.960 0.001 0.000 0.176 12 G C -0.166 174.691 174.900 -0.071 0.000 1.307 12 G CA -0.674 44.377 45.100 -0.082 0.000 0.935 12 G HN 0.833 nan 8.290 nan 0.000 0.628 13 E N 0.688 120.844 120.200 -0.074 0.000 2.413 13 E HA 0.014 4.364 4.350 0.001 0.000 0.263 13 E C -0.183 176.388 176.600 -0.048 0.000 1.015 13 E CA -0.492 55.878 56.400 -0.050 0.000 0.916 13 E CB 0.495 30.171 29.700 -0.038 0.000 0.947 13 E HN 0.323 nan 8.360 nan 0.000 0.440 14 N N 3.771 122.454 118.700 -0.028 0.000 2.475 14 N HA -0.003 4.737 4.740 0.001 0.000 0.267 14 N C 0.323 175.825 175.510 -0.013 0.000 1.169 14 N CA -0.170 52.869 53.050 -0.018 0.000 0.947 14 N CB 0.603 39.086 38.487 -0.007 0.000 1.061 14 N HN 0.727 nan 8.380 nan 0.000 0.466 15 I N 0.563 121.127 120.570 -0.010 0.000 3.936 15 I HA 0.485 4.655 4.170 0.001 0.000 0.330 15 I C 0.723 176.832 176.117 -0.014 0.000 1.509 15 I CA -0.411 60.885 61.300 -0.007 0.000 1.126 15 I CB 0.053 38.062 38.000 0.014 0.000 1.115 15 I HN 0.615 nan 8.210 nan 0.000 0.424 16 G N 2.003 110.804 108.800 0.003 0.000 2.384 16 G HA2 -0.024 3.936 3.960 0.001 0.000 0.204 16 G HA3 -0.024 3.936 3.960 0.001 0.000 0.204 16 G C -1.194 173.737 174.900 0.052 0.000 1.237 16 G CA 0.027 45.142 45.100 0.025 0.000 1.060 16 G HN 0.680 nan 8.290 nan 0.000 0.514 17 E N -0.628 119.624 120.200 0.087 0.000 2.449 17 E HA 0.670 5.021 4.350 0.001 0.000 0.278 17 E C -1.561 175.104 176.600 0.108 0.000 0.992 17 E CA -0.941 55.512 56.400 0.089 0.000 0.807 17 E CB 1.555 31.303 29.700 0.081 0.000 1.350 17 E HN 0.939 nan 8.360 nan 0.000 0.462 18 I N 1.842 122.482 120.570 0.116 0.000 2.418 18 I HA 0.248 4.418 4.170 0.001 0.000 0.287 18 I C -0.119 176.068 176.117 0.117 0.000 1.008 18 I CA -0.826 60.561 61.300 0.145 0.000 1.104 18 I CB 2.044 40.187 38.000 0.238 0.000 1.264 18 I HN 0.549 nan 8.210 nan 0.000 0.438 19 T N 3.624 118.225 114.554 0.078 0.000 2.744 19 T HA 0.591 4.941 4.350 0.001 0.000 0.291 19 T C -0.272 174.410 174.700 -0.030 0.000 0.957 19 T CA -0.668 61.445 62.100 0.020 0.000 1.002 19 T CB 1.162 70.031 68.868 0.002 0.000 0.919 19 T HN 0.184 nan 8.240 nan 0.000 0.468 20 V N 4.124 123.973 119.914 -0.107 0.000 2.439 20 V HA 0.691 4.811 4.120 0.001 0.000 0.282 20 V C 0.534 176.512 176.094 -0.193 0.000 1.039 20 V CA -0.674 61.452 62.300 -0.289 0.000 0.913 20 V CB 1.124 32.676 31.823 -0.451 0.000 0.983 20 V HN 1.202 nan 8.190 nan 0.000 0.460 21 S N 3.126 118.715 115.700 -0.186 0.000 2.632 21 S HA 0.684 5.154 4.470 0.001 0.000 0.289 21 S C -0.922 173.622 174.600 -0.093 0.000 1.115 21 S CA -1.025 57.113 58.200 -0.104 0.000 0.889 21 S CB 2.146 65.311 63.200 -0.057 0.000 1.116 21 S HN 0.681 nan 8.310 nan 0.000 0.486 22 E N 1.107 121.275 120.200 -0.055 0.000 2.216 22 E HA 0.572 4.923 4.350 0.001 0.000 0.279 22 E C -0.273 176.322 176.600 -0.008 0.000 0.997 22 E CA -0.745 55.635 56.400 -0.033 0.000 0.817 22 E CB 1.749 31.430 29.700 -0.032 0.000 1.096 22 E HN 0.810 nan 8.360 nan 0.000 0.393 23 T N -1.223 113.340 114.554 0.015 0.000 2.887 23 T HA 0.342 4.692 4.350 0.001 0.000 0.292 23 T C -2.287 172.392 174.700 -0.034 0.000 1.087 23 T CA -2.069 60.055 62.100 0.040 0.000 1.009 23 T CB 1.517 70.475 68.868 0.150 0.000 1.203 23 T HN 0.015 nan 8.240 nan 0.000 0.518 24 P HA 0.066 nan 4.420 nan 0.000 0.225 24 P C 0.067 176.999 177.300 -0.613 0.000 1.148 24 P CA 0.858 63.692 63.100 -0.444 0.000 0.779 24 P CB -0.197 31.108 31.700 -0.659 0.000 0.780 25 Y N -2.180 118.132 120.300 0.020 0.000 2.444 25 Y HA 0.490 5.040 4.550 0.000 0.000 0.249 25 Y C 1.517 177.443 175.900 0.044 0.000 1.134 25 Y CA 0.274 58.392 58.100 0.031 0.000 1.261 25 Y CB 0.356 38.836 38.460 0.033 0.000 1.143 25 Y HN -0.091 nan 8.280 nan 0.000 0.523 26 G N -0.242 108.636 108.800 0.130 0.000 2.325 26 G HA2 0.085 4.046 3.960 0.001 0.000 0.285 26 G HA3 0.085 4.046 3.960 0.001 0.000 0.285 26 G C -2.005 172.953 174.900 0.097 0.000 1.303 26 G CA -1.346 43.819 45.100 0.110 0.000 0.970 26 G HN -0.128 nan 8.290 nan 0.000 0.490 27 L N 0.041 121.323 121.223 0.099 0.000 2.397 27 L HA 0.721 5.061 4.340 0.001 0.000 0.271 27 L C 0.180 177.104 176.870 0.092 0.000 1.148 27 L CA -0.348 54.510 54.840 0.030 0.000 0.825 27 L CB 1.261 43.311 42.059 -0.015 0.000 1.117 27 L HN 0.669 nan 8.230 nan 0.000 0.456 28 L N 4.002 125.204 121.223 -0.034 0.000 2.325 28 L HA 0.532 4.872 4.340 0.001 0.000 0.281 28 L C -1.218 175.630 176.870 -0.038 0.000 1.004 28 L CA 0.037 54.916 54.840 0.065 0.000 0.823 28 L CB 0.835 42.920 42.059 0.044 0.000 1.236 28 L HN 0.251 nan 8.230 nan 0.000 0.415 29 F N 3.241 123.261 119.950 0.117 0.000 2.334 29 F HA 0.433 4.961 4.527 0.000 0.000 0.367 29 F C 0.572 176.427 175.800 0.092 0.000 1.115 29 F CA -0.427 57.664 58.000 0.153 0.000 1.116 29 F CB 1.219 40.408 39.000 0.316 0.000 1.230 29 F HN 0.354 nan 8.300 nan 0.000 0.484 30 T N 6.002 120.656 114.554 0.166 0.000 2.781 30 T HA 0.289 4.639 4.350 0.001 0.000 0.305 30 T C -2.493 172.273 174.700 0.110 0.000 1.001 30 T CA -1.411 60.750 62.100 0.101 0.000 0.950 30 T CB 0.784 69.679 68.868 0.045 0.000 0.955 30 T HN 0.216 nan 8.240 nan 0.000 0.471 31 P HA 0.278 nan 4.420 nan 0.000 0.281 31 P C -0.772 176.605 177.300 0.128 0.000 1.249 31 P CA -0.477 62.667 63.100 0.074 0.000 0.810 31 P CB 0.988 32.675 31.700 -0.023 0.000 1.008 32 H N 1.284 120.356 119.070 0.004 0.000 2.597 32 H HA 0.439 4.995 4.556 0.001 0.000 0.225 32 H C -0.743 174.583 175.328 -0.003 0.000 1.422 32 H CA -0.209 55.841 56.048 0.003 0.000 1.335 32 H CB -0.821 28.947 29.762 0.009 0.000 1.783 32 H HN 0.164 nan 8.280 nan 0.000 0.513 33 L N 1.176 122.324 121.223 -0.125 0.000 2.376 33 L HA 0.571 4.912 4.340 0.001 0.000 0.267 33 L C -0.150 176.624 176.870 -0.161 0.000 1.035 33 L CA -1.208 53.560 54.840 -0.120 0.000 0.800 33 L CB 1.465 43.471 42.059 -0.088 0.000 1.290 33 L HN 0.544 nan 8.230 nan 0.000 0.462 34 N N -2.092 116.545 118.700 -0.105 0.000 2.825 34 N HA 0.507 5.247 4.740 0.001 0.000 0.253 34 N C -0.004 175.483 175.510 -0.037 0.000 1.426 34 N CA -0.212 52.785 53.050 -0.087 0.000 0.851 34 N CB 1.260 39.692 38.487 -0.092 0.000 1.470 34 N HN 0.774 nan 8.380 nan 0.000 0.517 35 G N -1.082 107.702 108.800 -0.026 0.000 2.225 35 G HA2 -0.243 3.718 3.960 0.001 0.000 0.267 35 G HA3 -0.243 3.718 3.960 0.001 0.000 0.267 35 G C -0.740 174.170 174.900 0.018 0.000 1.024 35 G CA 0.806 45.914 45.100 0.013 0.000 0.784 35 G HN 0.482 nan 8.290 nan 0.000 0.507 36 L N 0.084 121.259 121.223 -0.081 0.000 2.332 36 L HA 0.730 5.070 4.340 0.001 0.000 0.269 36 L C 1.247 177.998 176.870 -0.199 0.000 1.016 36 L CA -0.520 54.175 54.840 -0.241 0.000 0.809 36 L CB 1.611 43.447 42.059 -0.371 0.000 1.280 36 L HN 0.290 nan 8.230 nan 0.000 0.447 37 T N -1.193 113.229 114.554 -0.220 0.000 2.907 37 T HA 0.365 4.715 4.350 0.001 0.000 0.298 37 T C -2.504 172.231 174.700 0.057 0.000 1.017 37 T CA -1.603 60.465 62.100 -0.054 0.000 1.118 37 T CB 0.779 69.626 68.868 -0.035 0.000 0.948 37 T HN 0.204 nan 8.240 nan 0.000 0.531 38 P HA 0.458 nan 4.420 nan 0.000 0.267 38 P C 0.790 178.105 177.300 0.026 0.000 1.200 38 P CA 1.010 64.118 63.100 0.013 0.000 0.772 38 P CB 0.241 31.932 31.700 -0.015 0.000 0.855 39 G N 1.738 110.549 108.800 0.019 0.000 2.352 39 G HA2 -0.047 3.914 3.960 0.001 0.000 0.324 39 G HA3 -0.047 3.914 3.960 0.001 0.000 0.324 39 G C -1.507 173.405 174.900 0.021 0.000 1.249 39 G CA -0.888 44.199 45.100 -0.022 0.000 1.053 39 G HN 0.419 nan 8.290 nan 0.000 0.492 40 I N 1.506 122.041 120.570 -0.058 0.000 2.353 40 I HA 0.517 4.687 4.170 0.001 0.000 0.293 40 I C 0.031 176.087 176.117 -0.100 0.000 0.992 40 I CA -0.468 60.818 61.300 -0.023 0.000 1.268 40 I CB 0.738 38.705 38.000 -0.055 0.000 1.387 40 I HN 0.497 nan 8.210 nan 0.000 0.478 41 H N 2.486 121.541 119.070 -0.026 0.000 2.524 41 H HA 0.545 5.101 4.556 0.001 0.000 0.353 41 H C 0.607 175.965 175.328 0.051 0.000 1.136 41 H CA -0.433 55.616 56.048 0.001 0.000 1.193 41 H CB 1.756 31.503 29.762 -0.025 0.000 1.558 41 H HN 0.774 nan 8.280 nan 0.000 0.515 42 G N 1.485 110.392 108.800 0.178 0.000 2.380 42 G HA2 0.226 4.187 3.960 0.001 0.000 0.242 42 G HA3 0.226 4.187 3.960 0.001 0.000 0.242 42 G C -1.043 173.869 174.900 0.019 0.000 1.298 42 G CA 0.150 45.299 45.100 0.081 0.000 0.878 42 G HN 0.407 nan 8.290 nan 0.000 0.542 43 F N 3.468 123.117 119.950 -0.501 0.000 2.659 43 F HA 0.520 5.048 4.527 0.000 0.000 0.342 43 F C -0.569 174.911 175.800 -0.533 0.000 1.168 43 F CA -1.294 56.464 58.000 -0.403 0.000 1.003 43 F CB 0.957 39.853 39.000 -0.172 0.000 1.267 43 F HN 0.653 nan 8.300 nan 0.000 0.463 44 H N 2.590 121.564 119.070 -0.159 0.000 2.985 44 H HA 0.675 5.232 4.556 0.001 0.000 0.360 44 H C -1.256 173.941 175.328 -0.219 0.000 1.221 44 H CA -1.445 54.415 56.048 -0.314 0.000 1.121 44 H CB 1.730 31.287 29.762 -0.342 0.000 1.854 44 H HN 0.210 nan 8.280 nan 0.000 0.551 45 V N 2.381 122.234 119.914 -0.101 0.000 2.432 45 V HA 0.120 4.240 4.120 0.001 0.000 0.271 45 V C 0.141 176.271 176.094 0.059 0.000 1.046 45 V CA -0.258 62.028 62.300 -0.023 0.000 0.945 45 V CB 0.040 31.815 31.823 -0.079 0.000 0.992 45 V HN 0.702 nan 8.190 nan 0.000 0.471 46 H N 2.639 121.699 119.070 -0.017 0.000 2.525 46 H HA 0.243 4.800 4.556 0.001 0.000 0.340 46 H C 0.917 176.266 175.328 0.035 0.000 1.168 46 H CA -0.493 55.571 56.048 0.026 0.000 1.247 46 H CB 2.128 31.932 29.762 0.070 0.000 1.568 46 H HN 0.635 nan 8.280 nan 0.000 0.536 47 T N 1.069 115.692 114.554 0.114 0.000 2.652 47 T HA -0.131 4.219 4.350 0.001 0.000 0.267 47 T C 0.707 175.569 174.700 0.270 0.000 1.039 47 T CA 0.981 63.162 62.100 0.134 0.000 1.153 47 T CB -0.109 68.797 68.868 0.063 0.000 0.863 47 T HN 0.495 nan 8.240 nan 0.000 0.428 48 N N 1.918 120.727 118.700 0.181 0.000 2.530 48 N HA 0.232 4.973 4.740 0.001 0.000 0.277 48 N C -2.575 173.001 175.510 0.111 0.000 1.168 48 N CA -2.038 51.090 53.050 0.130 0.000 0.979 48 N CB 0.769 39.310 38.487 0.089 0.000 1.141 48 N HN 0.075 nan 8.380 nan 0.000 0.459 49 P HA 0.109 nan 4.420 nan 0.000 0.243 49 P C -0.594 176.723 177.300 0.028 0.000 1.668 49 P CA 0.292 63.415 63.100 0.039 0.000 0.898 49 P CB 0.221 31.924 31.700 0.006 0.000 1.637 50 S N -1.148 114.571 115.700 0.033 0.000 2.549 50 S HA 0.385 4.855 4.470 0.001 0.000 0.280 50 S C 0.213 174.816 174.600 0.005 0.000 1.109 50 S CA -0.475 57.735 58.200 0.016 0.000 0.905 50 S CB 0.805 64.014 63.200 0.016 0.000 1.081 50 S HN 0.057 nan 8.310 nan 0.000 0.477 51 c N 4.077 122.671 118.600 -0.010 0.000 3.243 51 c HA 0.449 5.020 4.570 0.001 0.000 0.286 51 c C 0.044 174.115 174.090 -0.031 0.000 1.373 51 c CA -0.538 55.773 56.329 -0.031 0.000 1.749 51 c CB -1.132 41.355 42.510 -0.039 0.000 2.313 51 c HN 0.698 nan 8.230 nan 0.000 0.644 52 M N 1.519 121.108 119.600 -0.018 0.000 2.219 52 M HA 0.148 4.628 4.480 0.001 0.000 0.353 52 M C 0.489 176.781 176.300 -0.014 0.000 1.304 52 M CA 0.374 55.664 55.300 -0.016 0.000 1.115 52 M CB -0.064 32.531 32.600 -0.009 0.000 1.664 52 M HN 0.013 nan 8.290 nan 0.000 0.459 53 V N 5.653 125.574 119.914 0.011 0.000 4.901 53 V HA -0.204 3.916 4.120 0.001 0.000 0.392 53 V C -1.933 174.165 176.094 0.008 0.000 1.006 53 V CA -0.394 61.916 62.300 0.016 0.000 1.541 53 V CB -1.483 30.356 31.823 0.027 0.000 1.687 53 V HN 0.703 nan 8.190 nan 0.000 0.464 54 P HA 0.180 nan 4.420 nan 0.000 0.261 54 P C 0.748 178.031 177.300 -0.029 0.000 1.165 54 P CA 1.353 64.439 63.100 -0.024 0.000 0.759 54 P CB 0.329 32.010 31.700 -0.032 0.000 0.772 55 A N 2.330 125.124 122.820 -0.042 0.000 2.798 55 A HA -0.248 4.072 4.320 0.001 0.000 0.282 55 A C 1.280 178.851 177.584 -0.022 0.000 1.464 55 A CA 1.055 53.062 52.037 -0.051 0.000 0.844 55 A CB -2.289 16.650 19.000 -0.101 0.000 1.006 55 A HN 0.572 nan 8.150 nan 0.000 0.577 56 L N -1.012 120.213 121.223 0.004 0.000 2.083 56 L HA -0.088 4.252 4.340 0.001 0.000 0.209 56 L C 2.236 179.130 176.870 0.040 0.000 1.083 56 L CA 2.616 57.475 54.840 0.032 0.000 0.752 56 L CB -0.423 41.654 42.059 0.029 0.000 0.899 56 L HN 0.573 nan 8.230 nan 0.000 0.433 57 M N -0.613 119.002 119.600 0.025 0.000 2.629 57 M HA -0.044 4.436 4.480 0.001 0.000 0.257 57 M C 2.124 178.453 176.300 0.048 0.000 1.071 57 M CA 1.112 56.430 55.300 0.031 0.000 1.077 57 M CB -1.831 30.780 32.600 0.018 0.000 1.423 57 M HN 0.440 nan 8.290 nan 0.000 0.508 58 A N 0.112 122.964 122.820 0.054 0.000 2.119 58 A HA 0.366 4.687 4.320 0.001 0.000 0.217 58 A C 1.512 179.199 177.584 0.173 0.000 1.153 58 A CA 1.059 53.149 52.037 0.089 0.000 0.692 58 A CB -0.735 18.274 19.000 0.015 0.000 0.799 58 A HN 0.571 nan 8.150 nan 0.000 0.458 59 G N -2.008 106.884 108.800 0.153 0.000 2.645 59 G HA2 0.189 4.149 3.960 0.001 0.000 0.239 59 G HA3 0.189 4.149 3.960 0.001 0.000 0.239 59 G C 0.553 175.572 174.900 0.198 0.000 1.331 59 G CA -0.222 44.960 45.100 0.136 0.000 0.890 59 G HN 1.398 nan 8.290 nan 0.000 0.572 60 G N -1.877 106.949 108.800 0.045 0.000 2.510 60 G HA2 0.596 4.557 3.960 0.001 0.000 0.280 60 G HA3 0.596 4.557 3.960 0.001 0.000 0.280 60 G C 0.039 174.806 174.900 -0.222 0.000 1.386 60 G CA -0.044 44.998 45.100 -0.097 0.000 1.047 60 G HN 0.920 nan 8.290 nan 0.000 0.527 61 H N -1.034 117.670 119.070 -0.611 0.000 2.652 61 H HA 0.136 4.693 4.556 0.001 0.000 0.349 61 H C 0.042 175.117 175.328 -0.421 0.000 1.099 61 H CA -1.029 54.641 56.048 -0.630 0.000 1.417 61 H CB 1.690 31.114 29.762 -0.564 0.000 1.457 61 H HN 0.231 nan 8.280 nan 0.000 0.568 62 L N 3.171 124.286 121.223 -0.179 0.000 2.698 62 L HA -0.051 4.289 4.340 0.001 0.000 0.272 62 L C -0.284 176.500 176.870 -0.144 0.000 1.154 62 L CA 0.561 55.276 54.840 -0.208 0.000 0.964 62 L CB -0.368 41.502 42.059 -0.315 0.000 1.272 62 L HN 0.605 nan 8.230 nan 0.000 0.483 63 D N 6.006 126.326 120.400 -0.133 0.000 2.400 63 D HA 0.385 5.025 4.640 0.001 0.000 0.272 63 D C -1.843 174.434 176.300 -0.039 0.000 1.220 63 D CA -1.452 52.507 54.000 -0.069 0.000 0.897 63 D CB 1.235 41.971 40.800 -0.107 0.000 1.134 63 D HN 0.320 nan 8.370 nan 0.000 0.507 64 P HA -0.055 nan 4.420 nan 0.000 0.217 64 P C 0.315 177.617 177.300 0.003 0.000 1.150 64 P CA 0.883 63.979 63.100 -0.006 0.000 0.832 64 P CB 0.325 32.026 31.700 0.001 0.000 0.787 65 E N -0.833 119.371 120.200 0.007 0.000 2.403 65 E HA 0.150 4.500 4.350 0.001 0.000 0.188 65 E C 0.545 177.153 176.600 0.014 0.000 1.056 65 E CA 0.148 56.554 56.400 0.011 0.000 0.892 65 E CB -0.406 29.302 29.700 0.012 0.000 1.049 65 E HN 0.075 nan 8.360 nan 0.000 0.465 66 K N 1.153 121.559 120.400 0.010 0.000 3.078 66 K HA -0.275 4.046 4.320 0.001 0.000 0.261 66 K C 0.855 177.472 176.600 0.028 0.000 0.947 66 K CA 1.445 57.739 56.287 0.012 0.000 0.702 66 K CB -3.128 29.375 32.500 0.004 0.000 1.318 66 K HN 0.535 nan 8.250 nan 0.000 0.473 67 T N -2.226 112.359 114.554 0.052 0.000 3.269 67 T HA 0.304 4.654 4.350 0.001 0.000 0.216 67 T C 0.701 175.435 174.700 0.056 0.000 1.111 67 T CA 0.835 62.963 62.100 0.046 0.000 2.053 67 T CB -0.056 68.839 68.868 0.044 0.000 1.224 67 T HN 1.353 nan 8.240 nan 0.000 0.352 68 K N -0.273 120.134 120.400 0.011 0.000 10.026 68 K HA -0.061 4.259 4.320 0.001 0.000 1.125 68 K C -1.655 174.534 176.600 -0.685 0.000 1.754 68 K CA -0.398 55.771 56.287 -0.197 0.000 0.906 68 K CB -0.815 31.615 32.500 -0.118 0.000 1.693 68 K HN 0.868 nan 8.250 nan 0.000 0.422 69 H N 3.371 122.041 119.070 -0.666 0.000 2.685 69 H HA 0.422 4.978 4.556 0.001 0.000 0.286 69 H C -0.239 174.926 175.328 -0.273 0.000 1.102 69 H CA -0.444 55.215 56.048 -0.648 0.000 1.254 69 H CB 0.349 29.882 29.762 -0.382 0.000 1.397 69 H HN 0.445 nan 8.280 nan 0.000 0.473 70 L N 4.704 125.627 121.223 -0.500 0.000 3.289 70 L HA 0.386 4.726 4.340 0.001 0.000 0.291 70 L C 0.903 177.546 176.870 -0.380 0.000 1.279 70 L CA 0.029 54.673 54.840 -0.326 0.000 1.025 70 L CB 0.109 42.056 42.059 -0.188 0.000 1.413 70 L HN 0.945 nan 8.230 nan 0.000 0.593 71 G N 1.804 110.248 108.800 -0.593 0.000 2.828 71 G HA2 -0.208 3.753 3.960 0.001 0.000 0.463 71 G HA3 -0.208 3.753 3.960 0.001 0.000 0.463 71 G C -2.194 172.305 174.900 -0.669 0.000 1.394 71 G CA -0.274 44.386 45.100 -0.734 0.000 0.862 71 G HN 0.149 nan 8.290 nan 0.000 0.540 72 P HA 0.067 nan 4.420 nan 0.000 0.245 72 P C 0.558 177.438 177.300 -0.700 0.000 1.212 72 P CA 1.352 63.977 63.100 -0.792 0.000 0.774 72 P CB -0.125 31.037 31.700 -0.897 0.000 0.999 73 Y N -2.442 117.728 120.300 -0.217 0.000 2.430 73 Y HA 0.226 4.777 4.550 0.001 0.000 0.254 73 Y C 1.623 177.469 175.900 -0.090 0.000 1.088 73 Y CA -0.789 57.241 58.100 -0.117 0.000 1.267 73 Y CB -0.114 38.291 38.460 -0.092 0.000 1.204 73 Y HN -0.063 nan 8.280 nan 0.000 0.515 74 N N 0.741 119.420 118.700 -0.035 0.000 2.322 74 N HA -0.017 4.723 4.740 0.001 0.000 0.270 74 N C 0.015 175.501 175.510 -0.041 0.000 1.286 74 N CA 0.738 53.766 53.050 -0.036 0.000 0.948 74 N CB 0.662 39.099 38.487 -0.083 0.000 1.164 74 N HN 0.170 nan 8.380 nan 0.000 0.551 75 D N -0.992 119.387 120.400 -0.035 0.000 2.335 75 D HA 0.041 4.682 4.640 0.001 0.000 0.284 75 D C 0.257 176.539 176.300 -0.029 0.000 1.096 75 D CA 0.179 54.164 54.000 -0.025 0.000 0.844 75 D CB 0.331 41.128 40.800 -0.006 0.000 1.454 75 D HN 0.570 nan 8.370 nan 0.000 0.526 76 K N 1.324 121.701 120.400 -0.038 0.000 2.504 76 K HA 0.466 4.787 4.320 0.001 0.000 0.199 76 K C 0.732 177.295 176.600 -0.062 0.000 1.028 76 K CA 0.354 56.619 56.287 -0.037 0.000 1.164 76 K CB 0.143 32.624 32.500 -0.032 0.000 0.877 76 K HN 0.181 nan 8.250 nan 0.000 0.508 77 G N -0.977 107.773 108.800 -0.083 0.000 2.658 77 G HA2 0.473 4.434 3.960 0.001 0.000 0.292 77 G HA3 0.473 4.434 3.960 0.001 0.000 0.292 77 G C -1.025 173.848 174.900 -0.045 0.000 1.320 77 G CA -0.843 44.169 45.100 -0.146 0.000 0.933 77 G HN 0.583 nan 8.290 nan 0.000 0.476 78 H N 0.070 119.122 119.070 -0.030 0.000 3.223 78 H HA -0.108 4.448 4.556 0.001 0.000 0.287 78 H C 1.402 176.700 175.328 -0.049 0.000 0.910 78 H CA -0.367 55.672 56.048 -0.016 0.000 1.406 78 H CB 1.051 30.853 29.762 0.067 0.000 1.377 78 H HN 0.300 nan 8.280 nan 0.000 0.556 79 L N 4.088 125.351 121.223 0.066 0.000 2.275 79 L HA -0.007 4.334 4.340 0.001 0.000 0.215 79 L C 2.199 179.054 176.870 -0.025 0.000 1.119 79 L CA 1.821 56.661 54.840 -0.000 0.000 0.790 79 L CB -0.400 41.652 42.059 -0.012 0.000 0.919 79 L HN 0.779 nan 8.230 nan 0.000 0.443 80 G N -1.447 107.342 108.800 -0.019 0.000 2.920 80 G HA2 -0.089 3.872 3.960 0.001 0.000 0.208 80 G HA3 -0.089 3.872 3.960 0.001 0.000 0.208 80 G C -0.034 174.824 174.900 -0.070 0.000 1.159 80 G CA -0.150 44.909 45.100 -0.069 0.000 0.784 80 G HN 0.328 nan 8.290 nan 0.000 0.535 81 D N 0.869 121.252 120.400 -0.029 0.000 2.346 81 D HA 0.340 4.980 4.640 0.001 0.000 0.260 81 D C 0.134 176.334 176.300 -0.167 0.000 1.252 81 D CA -0.009 53.973 54.000 -0.029 0.000 0.895 81 D CB 1.538 42.267 40.800 -0.119 0.000 1.097 81 D HN -0.111 nan 8.370 nan 0.000 0.489 82 L N 4.385 125.501 121.223 -0.178 0.000 2.365 82 L HA 0.506 4.846 4.340 0.001 0.000 0.267 82 L C -2.016 174.776 176.870 -0.130 0.000 1.033 82 L CA -2.251 52.405 54.840 -0.306 0.000 0.802 82 L CB 0.371 42.000 42.059 -0.716 0.000 1.267 82 L HN 0.157 nan 8.230 nan 0.000 0.457 83 P HA 0.183 nan 4.420 nan 0.000 0.272 83 P C -0.358 177.126 177.300 0.307 0.000 1.223 83 P CA -0.401 62.772 63.100 0.123 0.000 0.784 83 P CB 0.439 32.248 31.700 0.181 0.000 0.923 84 G N 1.862 110.890 108.800 0.380 0.000 2.353 84 G HA2 0.186 4.147 3.960 0.001 0.000 0.239 84 G HA3 0.186 4.147 3.960 0.001 0.000 0.239 84 G C -0.503 174.511 174.900 0.190 0.000 1.295 84 G CA -0.184 45.074 45.100 0.262 0.000 0.884 84 G HN 0.502 nan 8.290 nan 0.000 0.537 85 L N 3.382 124.672 121.223 0.112 0.000 2.360 85 L HA 0.359 4.699 4.340 0.001 0.000 0.276 85 L C 0.175 177.060 176.870 0.026 0.000 1.121 85 L CA -0.053 54.761 54.840 -0.044 0.000 0.845 85 L CB 1.231 43.132 42.059 -0.264 0.000 1.143 85 L HN 0.233 nan 8.230 nan 0.000 0.452 86 V N 6.547 126.479 119.914 0.030 0.000 2.385 86 V HA 0.299 4.419 4.120 0.001 0.000 0.269 86 V C -0.062 176.027 176.094 -0.008 0.000 1.043 86 V CA -0.556 61.743 62.300 -0.001 0.000 0.906 86 V CB 1.216 32.984 31.823 -0.091 0.000 0.995 86 V HN 0.533 nan 8.190 nan 0.000 0.467 87 V N 5.852 125.766 119.914 -0.001 0.000 2.370 87 V HA 0.383 4.503 4.120 0.001 0.000 0.283 87 V C 0.316 176.397 176.094 -0.023 0.000 1.023 87 V CA -0.960 61.325 62.300 -0.024 0.000 0.857 87 V CB 1.446 33.254 31.823 -0.025 0.000 0.985 87 V HN 0.846 nan 8.190 nan 0.000 0.443 88 N N 3.119 121.802 118.700 -0.027 0.000 2.326 88 N HA 0.171 4.912 4.740 0.001 0.000 0.239 88 N C 1.344 176.839 175.510 -0.025 0.000 1.301 88 N CA 0.332 53.368 53.050 -0.024 0.000 0.909 88 N CB 0.892 39.371 38.487 -0.014 0.000 1.156 88 N HN 0.734 nan 8.380 nan 0.000 0.462 89 A N 0.224 123.031 122.820 -0.022 0.000 2.125 89 A HA -0.169 4.151 4.320 0.001 0.000 0.219 89 A C 1.021 178.593 177.584 -0.020 0.000 1.156 89 A CA 1.579 53.603 52.037 -0.021 0.000 0.671 89 A CB -0.387 18.602 19.000 -0.018 0.000 0.794 89 A HN 0.751 nan 8.150 nan 0.000 0.459 90 D N -2.205 118.182 120.400 -0.021 0.000 2.358 90 D HA 0.289 4.930 4.640 0.001 0.000 0.224 90 D C 1.040 177.323 176.300 -0.030 0.000 1.123 90 D CA 0.591 54.578 54.000 -0.021 0.000 0.833 90 D CB -0.617 40.172 40.800 -0.017 0.000 0.946 90 D HN 0.663 nan 8.370 nan 0.000 0.505 91 G N -0.313 108.465 108.800 -0.037 0.000 2.179 91 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 91 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 91 G C 0.378 175.238 174.900 -0.068 0.000 0.977 91 G CA 0.499 45.568 45.100 -0.052 0.000 0.641 91 G HN 0.489 nan 8.290 nan 0.000 0.533 92 T N 0.643 115.161 114.554 -0.060 0.000 2.909 92 T HA 0.696 5.046 4.350 0.001 0.000 0.286 92 T C 0.262 174.924 174.700 -0.064 0.000 1.002 92 T CA 0.579 62.635 62.100 -0.073 0.000 1.074 92 T CB 1.659 70.489 68.868 -0.063 0.000 0.984 92 T HN 1.385 nan 8.240 nan 0.000 0.495 93 A N 1.585 124.360 122.820 -0.074 0.000 2.311 93 A HA 0.622 4.943 4.320 0.001 0.000 0.306 93 A C 0.831 178.413 177.584 -0.003 0.000 1.189 93 A CA -0.548 51.461 52.037 -0.048 0.000 0.791 93 A CB 0.694 19.635 19.000 -0.098 0.000 1.172 93 A HN 0.910 nan 8.150 nan 0.000 0.481 94 T N -1.248 113.341 114.554 0.059 0.000 3.029 94 T HA 0.151 4.501 4.350 0.001 0.000 0.256 94 T C 0.231 175.007 174.700 0.126 0.000 0.914 94 T CA 0.050 62.208 62.100 0.096 0.000 0.880 94 T CB -0.619 68.309 68.868 0.100 0.000 1.246 94 T HN 0.479 nan 8.240 nan 0.000 0.523 95 Y N 4.910 125.221 120.300 0.018 0.000 2.745 95 Y HA 0.352 4.902 4.550 0.000 0.000 0.335 95 Y C -2.590 173.340 175.900 0.049 0.000 1.212 95 Y CA -2.163 55.956 58.100 0.031 0.000 1.535 95 Y CB 0.247 38.722 38.460 0.025 0.000 1.220 95 Y HN 0.082 nan 8.280 nan 0.000 0.531 96 P HA 0.146 nan 4.420 nan 0.000 0.268 96 P C -1.191 176.029 177.300 -0.134 0.000 1.205 96 P CA 0.208 63.213 63.100 -0.157 0.000 0.771 96 P CB 0.601 32.200 31.700 -0.168 0.000 0.858 97 L N 3.147 124.438 121.223 0.114 0.000 2.356 97 L HA 0.498 4.838 4.340 0.001 0.000 0.277 97 L C -0.401 176.643 176.870 0.289 0.000 0.996 97 L CA -1.004 53.966 54.840 0.216 0.000 0.822 97 L CB 1.616 43.847 42.059 0.287 0.000 1.256 97 L HN 0.216 nan 8.230 nan 0.000 0.413 98 L N 3.538 124.902 121.223 0.235 0.000 2.272 98 L HA 0.732 5.073 4.340 0.001 0.000 0.289 98 L C -0.043 176.980 176.870 0.255 0.000 1.032 98 L CA -0.056 54.932 54.840 0.248 0.000 0.810 98 L CB 1.408 43.572 42.059 0.177 0.000 1.205 98 L HN 0.674 nan 8.230 nan 0.000 0.422 99 A N 6.868 129.855 122.820 0.279 0.000 2.511 99 A HA 0.600 4.920 4.320 0.001 0.000 0.340 99 A C -1.977 175.712 177.584 0.175 0.000 1.396 99 A CA -1.290 50.855 52.037 0.179 0.000 0.887 99 A CB 0.096 19.209 19.000 0.187 0.000 1.145 99 A HN 0.726 nan 8.150 nan 0.000 0.497 100 P HA -0.239 nan 4.420 nan 0.000 0.215 100 P C 1.665 179.032 177.300 0.111 0.000 1.163 100 P CA 1.359 64.556 63.100 0.163 0.000 0.894 100 P CB 0.090 31.908 31.700 0.197 0.000 0.791 101 R N -0.818 119.729 120.500 0.078 0.000 2.113 101 R HA -0.134 4.206 4.340 0.001 0.000 0.244 101 R C 1.350 177.683 176.300 0.055 0.000 1.142 101 R CA 1.024 57.153 56.100 0.048 0.000 0.953 101 R CB -1.421 28.885 30.300 0.011 0.000 0.860 101 R HN 0.275 nan 8.270 nan 0.000 0.438 106 S N 1.022 116.732 115.700 0.017 0.000 2.501 106 S HA 0.511 4.982 4.470 0.001 0.000 0.301 106 S C 1.192 175.797 174.600 0.008 0.000 1.096 106 S CA -0.552 57.652 58.200 0.007 0.000 1.063 106 S CB 0.951 64.156 63.200 0.009 0.000 1.042 106 S HN 0.217 nan 8.310 nan 0.000 0.494 107 L N 3.374 124.591 121.223 -0.010 0.000 2.187 107 L HA -0.093 4.247 4.340 0.001 0.000 0.213 107 L C 2.560 179.438 176.870 0.014 0.000 1.100 107 L CA 1.447 56.278 54.840 -0.016 0.000 0.765 107 L CB -0.547 41.493 42.059 -0.031 0.000 0.904 107 L HN 0.859 nan 8.230 nan 0.000 0.437 108 S N -1.034 114.677 115.700 0.017 0.000 2.474 108 S HA -0.168 4.303 4.470 0.001 0.000 0.235 108 S C 1.520 176.153 174.600 0.055 0.000 0.997 108 S CA 0.800 59.016 58.200 0.026 0.000 0.949 108 S CB -0.298 62.912 63.200 0.017 0.000 0.766 108 S HN 0.528 nan 8.310 nan 0.000 0.517 109 E N 0.964 121.207 120.200 0.073 0.000 2.347 109 E HA 0.108 4.459 4.350 0.001 0.000 0.196 109 E C 1.532 178.257 176.600 0.207 0.000 1.008 109 E CA 0.603 57.073 56.400 0.116 0.000 0.852 109 E CB -0.234 29.517 29.700 0.087 0.000 0.783 109 E HN 0.556 nan 8.360 nan 0.000 0.505 110 L N 0.647 121.978 121.223 0.179 0.000 2.477 110 L HA 0.077 4.418 4.340 0.001 0.000 0.220 110 L C 0.535 177.525 176.870 0.200 0.000 1.106 110 L CA 0.087 55.079 54.840 0.253 0.000 0.851 110 L CB 0.071 42.232 42.059 0.170 0.000 0.994 110 L HN -0.098 nan 8.230 nan 0.000 0.462 111 K N 0.705 121.145 120.400 0.067 0.000 2.448 111 K HA 0.248 4.569 4.320 0.001 0.000 0.278 111 K C 1.054 177.496 176.600 -0.262 0.000 1.009 111 K CA 0.699 56.958 56.287 -0.047 0.000 0.995 111 K CB 0.380 32.859 32.500 -0.036 0.000 0.917 111 K HN 0.189 nan 8.250 nan 0.000 0.481 112 G N 1.825 110.480 108.800 -0.241 0.000 2.136 112 G HA2 -0.209 3.752 3.960 0.001 0.000 0.242 112 G HA3 -0.209 3.752 3.960 0.001 0.000 0.242 112 G C -0.076 174.539 174.900 -0.475 0.000 0.989 112 G CA -0.041 44.847 45.100 -0.353 0.000 0.682 112 G HN 0.730 nan 8.290 nan 0.000 0.522 113 H N -0.452 118.643 119.070 0.043 0.000 3.471 113 H HA 0.844 5.401 4.556 0.001 0.000 0.318 113 H C 0.362 175.727 175.328 0.062 0.000 1.676 113 H CA 0.136 56.217 56.048 0.055 0.000 1.293 113 H CB 1.340 31.139 29.762 0.061 0.000 1.738 113 H HN 0.725 nan 8.280 nan 0.000 0.690 114 S N 0.157 116.001 115.700 0.239 0.000 2.579 114 S HA 0.592 5.062 4.470 0.001 0.000 0.272 114 S C -1.184 173.493 174.600 0.127 0.000 1.141 114 S CA -0.996 57.290 58.200 0.144 0.000 0.843 114 S CB 1.556 64.813 63.200 0.095 0.000 1.122 114 S HN 0.366 nan 8.310 nan 0.000 0.468 115 L N 1.612 122.896 121.223 0.102 0.000 2.307 115 L HA 0.673 5.013 4.340 0.001 0.000 0.284 115 L C -0.639 176.265 176.870 0.057 0.000 1.023 115 L CA -0.606 54.290 54.840 0.092 0.000 0.810 115 L CB 1.649 43.839 42.059 0.217 0.000 1.231 115 L HN 0.718 nan 8.230 nan 0.000 0.423 116 M N 4.114 123.724 119.600 0.018 0.000 2.465 116 M HA 0.570 5.051 4.480 0.001 0.000 0.316 116 M C -1.214 175.128 176.300 0.070 0.000 1.121 116 M CA -0.035 55.209 55.300 -0.093 0.000 0.934 116 M CB 2.076 34.404 32.600 -0.453 0.000 1.692 116 M HN 0.359 nan 8.290 nan 0.000 0.444 117 I N 4.709 125.284 120.570 0.009 0.000 2.410 117 I HA 0.337 4.508 4.170 0.001 0.000 0.286 117 I C -0.321 175.834 176.117 0.063 0.000 1.009 117 I CA -0.724 60.641 61.300 0.108 0.000 1.111 117 I CB 1.043 39.092 38.000 0.082 0.000 1.262 117 I HN 0.644 nan 8.210 nan 0.000 0.443 118 H N 4.572 123.748 119.070 0.176 0.000 2.500 118 H HA 0.246 4.803 4.556 0.001 0.000 0.351 118 H C 0.534 176.021 175.328 0.264 0.000 1.281 118 H CA -0.450 55.723 56.048 0.208 0.000 1.368 118 H CB 2.011 31.883 29.762 0.184 0.000 1.616 118 H HN 0.503 nan 8.280 nan 0.000 0.591 119 K N 0.672 121.275 120.400 0.338 0.000 2.062 119 K HA -0.001 4.319 4.320 0.001 0.000 0.205 119 K C 1.125 177.734 176.600 0.016 0.000 1.051 119 K CA 0.803 57.206 56.287 0.192 0.000 0.941 119 K CB -0.098 32.501 32.500 0.165 0.000 0.719 119 K HN 0.650 nan 8.250 nan 0.000 0.440 120 G N -0.709 108.116 108.800 0.042 0.000 2.532 120 G HA2 0.423 4.384 3.960 0.001 0.000 0.291 120 G HA3 0.423 4.384 3.960 0.001 0.000 0.291 120 G C 0.141 174.981 174.900 -0.100 0.000 1.349 120 G CA -0.353 44.709 45.100 -0.064 0.000 1.038 120 G HN 0.351 nan 8.290 nan 0.000 0.518 121 G N -1.806 106.934 108.800 -0.099 0.000 2.666 121 G HA2 0.461 4.422 3.960 0.001 0.000 0.207 121 G HA3 0.461 4.422 3.960 0.001 0.000 0.207 121 G C -1.135 173.766 174.900 0.000 0.000 1.481 121 G CA 0.007 45.060 45.100 -0.078 0.000 1.071 121 G HN 0.574 nan 8.290 nan 0.000 0.572 122 D N -0.789 119.596 120.400 -0.025 0.000 2.548 122 D HA 0.054 4.694 4.640 0.001 0.000 0.214 122 D C 0.043 176.200 176.300 -0.237 0.000 1.345 122 D CA -0.576 53.441 54.000 0.028 0.000 0.945 122 D CB 0.573 41.511 40.800 0.230 0.000 1.499 122 D HN 0.340 nan 8.370 nan 0.000 0.579 123 N N 3.217 121.825 118.700 -0.154 0.000 2.270 123 N HA -0.036 4.704 4.740 0.001 0.000 0.198 123 N C 0.179 175.588 175.510 -0.167 0.000 1.117 123 N CA -0.091 52.801 53.050 -0.262 0.000 0.845 123 N CB -0.028 38.400 38.487 -0.099 0.000 0.980 123 N HN 0.647 nan 8.380 nan 0.000 0.486 124 Y N -0.638 119.685 120.300 0.038 0.000 3.790 124 Y HA -0.294 4.256 4.550 0.000 0.000 0.226 124 Y C 0.324 176.146 175.900 -0.129 0.000 1.257 124 Y CA 0.242 58.272 58.100 -0.117 0.000 1.765 124 Y CB -2.040 36.359 38.460 -0.101 0.000 1.552 124 Y HN 0.343 nan 8.280 nan 0.000 0.650 131 K N 1.399 121.815 120.400 0.025 0.000 2.468 131 K HA 0.338 4.658 4.320 0.001 0.000 0.252 131 K C -1.909 174.698 176.600 0.012 0.000 0.932 131 K CA -1.380 54.914 56.287 0.012 0.000 0.794 131 K CB 3.270 35.775 32.500 0.007 0.000 1.241 131 K HN -0.267 nan 8.250 nan 0.000 0.428 132 P HA -0.129 nan 4.420 nan 0.000 0.212 132 P C 0.138 177.439 177.300 0.001 0.000 1.180 132 P CA 0.767 63.868 63.100 0.001 0.000 0.902 132 P CB 0.108 31.806 31.700 -0.004 0.000 0.778 133 A N 2.107 124.926 122.820 -0.000 0.000 2.462 133 A HA 0.345 4.665 4.320 0.001 0.000 0.243 133 A C -2.000 175.582 177.584 -0.003 0.000 1.076 133 A CA -1.209 50.826 52.037 -0.003 0.000 0.773 133 A CB -1.030 17.967 19.000 -0.005 0.000 1.010 133 A HN 0.211 nan 8.150 nan 0.000 0.493 134 P HA 0.204 nan 4.420 nan 0.000 0.271 134 P C -0.320 176.933 177.300 -0.077 0.000 1.218 134 P CA 0.031 63.110 63.100 -0.034 0.000 0.780 134 P CB 0.489 32.166 31.700 -0.038 0.000 0.901 135 L N 1.318 122.457 121.223 -0.140 0.000 3.717 135 L HA -0.223 4.117 4.340 0.001 0.000 0.414 135 L C 1.430 178.119 176.870 -0.302 0.000 1.228 135 L CA 1.494 56.073 54.840 -0.435 0.000 0.918 135 L CB -2.858 38.965 42.059 -0.393 0.000 1.865 135 L HN 0.874 nan 8.230 nan 0.000 0.922 136 G N -2.003 106.836 108.800 0.064 0.000 2.189 136 G HA2 0.086 4.046 3.960 0.001 0.000 0.267 136 G HA3 0.086 4.046 3.960 0.001 0.000 0.267 136 G C 1.520 176.446 174.900 0.043 0.000 0.975 136 G CA 0.736 45.927 45.100 0.153 0.000 0.644 136 G HN 2.083 nan 8.290 nan 0.000 0.537 137 G N -1.117 107.679 108.800 -0.008 0.000 2.160 137 G HA2 0.123 4.083 3.960 0.001 0.000 0.244 137 G HA3 0.123 4.083 3.960 0.001 0.000 0.244 137 G C 1.864 176.757 174.900 -0.013 0.000 1.022 137 G CA 1.031 46.124 45.100 -0.012 0.000 0.741 137 G HN 1.918 nan 8.290 nan 0.000 0.508 138 G N -0.149 108.623 108.800 -0.047 0.000 2.422 138 G HA2 0.389 4.350 3.960 0.001 0.000 0.218 138 G HA3 0.389 4.350 3.960 0.001 0.000 0.218 138 G C 1.905 176.839 174.900 0.057 0.000 1.146 138 G CA 1.751 46.809 45.100 -0.071 0.000 0.769 138 G HN 2.266 nan 8.290 nan 0.000 0.547 139 G N -0.266 108.572 108.800 0.064 0.000 2.562 139 G HA2 0.207 4.167 3.960 0.001 0.000 0.250 139 G HA3 0.207 4.167 3.960 0.001 0.000 0.250 139 G C 0.603 175.667 174.900 0.272 0.000 1.269 139 G CA 0.560 45.740 45.100 0.134 0.000 0.919 139 G HN 1.545 nan 8.290 nan 0.000 0.574 140 A N -0.027 122.921 122.820 0.214 0.000 2.521 140 A HA 0.508 4.829 4.320 0.001 0.000 0.237 140 A C 1.001 178.732 177.584 0.246 0.000 1.087 140 A CA 1.281 53.444 52.037 0.209 0.000 0.777 140 A CB 0.050 19.141 19.000 0.151 0.000 1.035 140 A HN 0.895 nan 8.150 nan 0.000 0.510 141 R N 0.428 120.994 120.500 0.111 0.000 2.229 141 R HA 0.369 4.710 4.340 0.001 0.000 0.328 141 R C -0.165 176.159 176.300 0.039 0.000 1.009 141 R CA -0.204 55.863 56.100 -0.055 0.000 0.864 141 R CB 0.637 30.838 30.300 -0.164 0.000 1.085 141 R HN 0.777 nan 8.270 nan 0.000 0.453 142 F N 1.832 121.741 119.950 -0.068 0.000 2.383 142 F HA 0.369 4.896 4.527 0.001 0.000 0.287 142 F C 0.248 176.012 175.800 -0.060 0.000 1.069 142 F CA 0.237 58.218 58.000 -0.032 0.000 1.402 142 F CB 0.619 39.626 39.000 0.012 0.000 1.116 142 F HN 0.522 nan 8.300 nan 0.000 0.549 143 A N -0.748 122.066 122.820 -0.011 0.000 2.475 143 A HA 0.638 4.958 4.320 0.001 0.000 0.301 143 A C -1.500 176.043 177.584 -0.068 0.000 1.059 143 A CA -0.435 51.548 52.037 -0.089 0.000 0.710 143 A CB 0.870 19.888 19.000 0.029 0.000 1.288 143 A HN 0.341 nan 8.150 nan 0.000 0.408 144 c N 0.494 119.049 118.600 -0.075 0.000 3.154 144 c HA 1.011 5.582 4.570 0.001 0.000 0.312 144 c C 0.013 174.094 174.090 -0.015 0.000 1.349 144 c CA 0.481 56.774 56.329 -0.060 0.000 1.518 144 c CB 1.385 43.837 42.510 -0.096 0.000 1.934 144 c HN 2.017 nan 8.230 nan 0.000 0.462 145 G N 2.285 111.091 108.800 0.011 0.000 2.635 145 G HA2 0.521 4.481 3.960 0.001 0.000 0.295 145 G HA3 0.521 4.481 3.960 0.001 0.000 0.295 145 G C -1.429 173.501 174.900 0.050 0.000 1.359 145 G CA -0.222 44.899 45.100 0.035 0.000 1.232 145 G HN 0.996 nan 8.290 nan 0.000 0.597 146 V N 3.496 123.432 119.914 0.037 0.000 2.715 146 V HA 0.296 4.416 4.120 0.001 0.000 0.299 146 V C 0.984 177.110 176.094 0.052 0.000 1.054 146 V CA 0.010 62.335 62.300 0.042 0.000 1.077 146 V CB 0.954 32.791 31.823 0.024 0.000 0.972 146 V HN 0.597 nan 8.190 nan 0.000 0.484 147 I N 0.000 120.606 120.570 0.060 0.000 2.984 147 I HA 0.000 4.170 4.170 0.001 0.000 0.288 147 I CA 0.000 61.337 61.300 0.062 0.000 1.566 147 I CB 0.000 38.057 38.000 0.096 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494